[4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate

C12H14F2O5S — CID 163297775

IUPAC[4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate
SMILESCOC(=O)OCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14F2O5S/c1-18-11(15)19-9-5-8-12(13,14)20(16,17)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyLPBTVEYSIPNEPM-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.62
Rot. Bonds6

About [4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate

[4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate (PubChem CID 163297775) has the molecular formula C12H14F2O5S and a molecular weight of 308.30 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate
PubChem CID163297775
Molecular FormulaC12H14F2O5S
Molecular Weight308.30 g/mol
Exact Mass308.05
IUPAC Name[4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate
SMILESCOC(=O)OCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14F2O5S/c1-18-11(15)19-9-5-8-12(13,14)20(16,17)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyLPBTVEYSIPNEPM-UHFFFAOYSA-N
XLogP2.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(4-fluorobenzenesulfonyl)acetate
CID 28940039
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Methyl 2-(benzenesulfonyl)-2-fluoroacetate
CID 14929166
Potassium 2-(benzenesulfonyl)-2,2-difluoroacetate
CID 141480513
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
Ethyl 3-(4-fluorobenzenesulfonyl)propanoate
CID 43243101
2-(Benzenesulfonyl)ethyl trifluoromethanesulfonate
CID 10781786
Benzenesulfonyl-difluoro-acetic acid methyl ester
CID 17999084
2-(4-Fluorophenyl)sulfonylethyl formate
CID 91025405
6,6-Difluoro-6-(phenylsulfonyl)hexyl acetate
CID 163297744
2,2,2-Trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate
CID 4285348

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate?
The IUPAC name of [4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate (CID 163297775) is [4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate.
What is the SMILES notation for [4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate?
The canonical SMILES for [4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate is COC(=O)OCCCC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate?
The InChIKey is LPBTVEYSIPNEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O5S/c1-18-11(15)19-9-5-8-12(13,14)20(16,17)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of [4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate?
[4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate has a molecular weight of 308.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-4,4-difluorobutyl] methyl carbonate is sourced from PubChem (CID 163297775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).